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methyl isovalerate

Chemical Structure

General Material Information

Preferred name methyl isovalerate
Trivial Name Methyl isovalerate
Short Description isovaleric acid, methyl ester
Formula C6 H12 O2
CAS Number 556-24-1
FEMA Number 2753
Flavis Number 9.462
ECHA Number 209-117-3
FDA UNII QPS4788198
Nikkaji Number J47.113E
Beilstein Number 1699922
MDL MFCD00042866
COE Number 457
NMR Predictor External link
JECFA Food Flavoring 195 methyl isovalerate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 556-24-1 ; METHYL ISOVALERATE
Synonyms
  • butanoic acid, 3-methyl-, methyl ester
  • butanoic acid, 3-methyl, methyl ester
  • butyric acid, 3-methyl-, methyl ester
  • methyl 3-methyl butanoate
  • methyl 3-methyl butyrate
  • methyl 3-methylbutanoate
  • methyl 3-methylbutyrate
  • 3-methyl butanoic acid methyl ester
  • methyl iso valerate
  • methyl isopentanoate
  • nat. methyl isovalerate
  • methyl isovalerate natural
  • methyl isovalerianate
  • 3-methyl-butyric acid methyl ester
  • methyl-iso-valerate
  • 3-methylbutanoic acid methyl ester
  • nat.D-2-methylbutyl isovalerate
  • 3-methylbutyric acid methyl ester
  • iso valeric acid methyl ester
  • iso valeric acid, methyl ester
  • Isovaleric acid, methyl ester
  • Methyl iso-valerate
  • Isopentanoic acid methyl ester
  • 3-Methylbutanoic acid methyl ester
  • 3-Methyl-butyric acid methyl ester

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB30027
FooDB:FDB001325
Export Tariff Code:2915.60.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 116.16004180908
Specific gravity @ 25 °C
Pounds per Gallon 7.289 to 7.347
Refractive Index 1.392 to 1.398 @ 20 °C
Boiling Point 114 to 115°C @ 760 mm Hg
Vapor Pressure 18.17 mmHg @ 25 °C
Vapor Density 4
Flash Point TCC Value 14.44 °C TCC
logP (o/w) 1.82
Solubility
alcohol Yes
dipropylene glycol Yes
fixed oils Yes
water, 2892 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Fruity
apple, fruity, pineapple, sweet, estery, tutti frutti
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 96 hour(s) at 100.00 %
Luebke, William tgsc, (1988) At 10.00 % in dipropylene glycol. strong apple fruity pineapple
Mosciano, Gerard P&F 15, No. 1, 19, (1990) Diffusive, sweet estery, fruity with tutti frutti nuances
Flavor Type: Fruity
fruity, pineapple, apple, juicy, juicy fruit, tropical
Mosciano, Gerard P&F 15, No. 1, 19, (1990) At 80.00 ppm. Fruity pineapple, apple with a juicy fruit-like nuance

Occurrences

Potential Uses

Applications
Odor purposes Apple, Banana, Berry, Bubble gum, Cherry, Date, Grape, Honey, Melon, Peach, Pineapple, Quince
Flavoring purposes Fruit punch
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 11 - Highly flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 5693 mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

oral-rabbit LD50 5690 mg/kg
(Munch, 1972)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
inhalation-mouse LC50 20250 mg/m3/2H
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 84, 1982.

inhalation-mammal (species unspecified) LC50 18800 mg/m3
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for methyl isovalerate usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 6.60 (μg/capita/day)
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -30.00000
beverages(nonalcoholic): -9.30000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -35.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -26.00000
fruit ices: -26.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -26.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
View page or View pdf

Scientific Opinion on the safety and efficacy of straight-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing saturated alcohols and acetals containing saturated aldehydes (chemical group 1) when used as flavourings for all animal species
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):556-24-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11160
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2400
WGK Germany:2
methyl 3-methylbutanoate
Chemidplus:0000556241
EPA/NOAA CAMEO:hazardous materials
RTECS:NY1510000 for cas# 556-24-1